REMARK Name = BDB039375 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.503 0.638 -1.477 0.00 0.00 +0.025 A ATOM 2 C LIG 1 2.319 1.762 -1.848 0.00 0.00 +0.145 A ATOM 3 N LIG 1 3.494 1.499 -2.543 0.00 0.00 -0.306 N ATOM 4 C LIG 1 4.092 2.709 -2.788 0.00 0.00 +0.112 A ATOM 5 C LIG 1 3.259 3.650 -2.231 0.00 0.00 +0.131 A ATOM 6 C LIG 1 3.928 0.225 -2.883 0.00 0.00 +0.097 A ATOM 7 C LIG 1 3.194 -0.846 -2.522 0.00 0.00 -0.016 A ATOM 8 N LIG 1 2.167 3.059 -1.652 0.00 0.00 -0.235 NA ATOM 9 C LIG 1 1.936 -0.603 -1.812 0.00 0.00 +0.018 A ENDROOT BRANCH 1 16 ATOM 10 N LIG 1 -4.222 0.313 0.482 0.00 0.00 -0.282 N ATOM 11 C LIG 1 -3.400 0.945 1.399 0.00 0.00 +0.248 C ATOM 12 O LIG 1 -3.683 1.361 2.504 0.00 0.00 -0.270 OA ATOM 13 C LIG 1 -2.058 0.988 0.809 0.00 0.00 +0.042 A ATOM 14 C LIG 1 -2.096 0.303 -0.403 0.00 0.00 -0.017 A ATOM 15 C LIG 1 -0.950 0.176 -1.171 0.00 0.00 +0.014 A ATOM 16 C LIG 1 0.246 0.752 -0.701 0.00 0.00 -0.014 A ATOM 17 C LIG 1 0.250 1.454 0.529 0.00 0.00 +0.009 A ATOM 18 C LIG 1 -0.908 1.571 1.301 0.00 0.00 +0.014 A ATOM 19 C LIG 1 -3.472 -0.212 -0.651 0.00 0.00 +0.144 C BRANCH 10 26 ATOM 20 O LIG 1 -7.380 0.402 4.457 0.00 0.00 -0.275 OA ATOM 21 C LIG 1 -6.850 0.301 3.353 0.00 0.00 +0.219 C ATOM 22 N LIG 1 -6.329 -0.897 2.940 0.00 0.00 -0.255 N ATOM 23 H LIG 1 -6.351 -1.636 3.629 0.00 0.00 +0.158 HD ATOM 24 C LIG 1 -5.667 -1.184 1.775 0.00 0.00 +0.240 C ATOM 25 O LIG 1 -5.114 -2.274 1.620 0.00 0.00 -0.273 OA ATOM 26 C LIG 1 -5.606 -0.083 0.716 0.00 0.00 +0.163 C ATOM 27 C LIG 1 -6.588 1.059 0.963 0.00 0.00 +0.041 C ATOM 28 C LIG 1 -6.722 1.475 2.417 0.00 0.00 +0.098 C ENDBRANCH 10 26 ENDBRANCH 1 16 BRANCH 7 29 ATOM 29 C LIG 1 3.613 -2.269 -2.796 0.00 0.00 +0.118 C BRANCH 29 30 ATOM 30 N LIG 1 4.853 -2.672 -2.139 0.00 0.00 -0.308 NA ATOM 31 H LIG 1 5.536 -1.917 -2.166 0.00 0.00 +0.123 HD BRANCH 30 32 ATOM 32 C LIG 1 4.710 -3.139 -0.759 0.00 0.00 +0.118 C BRANCH 32 33 ATOM 33 C LIG 1 4.325 -2.090 0.258 0.00 0.00 -0.015 A ATOM 34 C LIG 1 5.116 -0.962 0.538 0.00 0.00 +0.045 A ATOM 35 CL LIG 1 6.625 -0.682 -0.259 0.00 0.00 -0.083 Cl ATOM 36 C LIG 1 4.702 -0.015 1.481 0.00 0.00 +0.020 A ATOM 37 C LIG 1 3.502 -0.187 2.168 0.00 0.00 +0.001 A ATOM 38 C LIG 1 2.716 -1.307 1.919 0.00 0.00 +0.000 A ATOM 39 C LIG 1 3.125 -2.252 0.977 0.00 0.00 +0.006 A ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 29 30 ENDBRANCH 7 29 TORSDOF 6